Navigation

HEAS Data Platform · Materials Science Database

Mn4BiCl12

Alexandria ALEX

Alex-ID: agm099475615 · Space group: P1 (#1)

Basic Information

Formula
Mn4BiCl12
Alex-ID
agm099475615
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
567.06
ų
Cell a
6.3920
Å
Cell b
9.4996
Å
Cell c
9.7168
Å
α angle
97.47
°
β angle
101.76
°
γ angle
80.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4BiCl12
Mn
4.00 · 23.5%
Bi
1.00 · 5.9%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-1.3879
eV/atom
Corrected total energy
-79.1994
eV
Raw total energy
-79.1994
eV

Electronic Structure

Indirect band gap
0.3734
eV
Direct band gap
0.3967
eV
DOS at Fermi level
1.2163
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

AB4C12_1088_spg1

Decomposition

MnCl3 BiCl3 MnCl2

Computed at

2025-04-21 20:23:03

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099475615).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm099475615
data_agm099475615
_cell_length_a     6.39195
_cell_length_b     9.49962
_cell_length_c     9.71684
_cell_angle_alpha  97.47100
_cell_angle_beta   101.75696
_cell_angle_gamma  80.62856
_cell_volume       567.05809
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.70361 0.88357 0.96263 1.00000
  Mn2 Mn 0.16768 0.85031 0.37055 1.00000
  Mn3 Mn 0.27837 0.59494 0.02000 1.00000
  Mn4 Mn 0.34976 0.49250 0.37347 1.00000
  Bi1 Bi 0.58168 0.19341 0.71838 1.00000
  Cl1 Cl 0.70645 0.89163 0.72694 1.00000
  Cl2 Cl 0.26167 0.06559 0.46905 1.00000
  Cl3 Cl 0.41454 0.45663 0.82125 1.00000
  Cl4 Cl 0.46344 0.69379 0.27867 1.00000
  Cl5 Cl 0.57395 0.12469 0.98401 1.00000
  Cl6 Cl 0.62486 0.33783 0.49071 1.00000
  Cl7 Cl 0.34822 0.81637 0.95346 1.00000
  Cl8 Cl 0.09647 0.65891 0.48224 1.00000
  Cl9 Cl 0.96798 0.21867 0.79875 1.00000
  Cl10 Cl 0.22492 0.39939 0.13976 1.00000
  Cl11 Cl 0.88844 0.65420 0.95152 1.00000
  Cl12 Cl 0.84795 0.91757 0.20860 1.00000
Get direct link